Chemoinformaics analysis of cis-3-Hexen-1-ol


Molecular Weight 100.161 nRot 3
Heavy Atom Molecular Weight 88.065 nRig 0
Exact Molecular Weight 100.089 nRing 0
Solubility: LogS -6.994 nHRing 0
Solubility: LogP 7.947 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 18.8235
nHD 1 BPOL 12.0385
QED 0.269
Synth 1.701
Natural Product Likeliness 0.165
NR-PPAR-gamma 0.193
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.002
CACO-2 -4.79
MDCK 0.00000947
BBB 0.157
PPB 0.979216
VDSS 3.706
FU 0.0175588
CYP1A2-inh 0.371
CYP1A2-sub 0.198
CYP2c19-inh 0.412
CYP2c19-sub 0.067
CYP2c9-inh 0.134
CYP2c9-sub 0.934
CYP2d6-inh 0.216
CYP2d6-sub 0.093
CYP3a4-inh 0.199
CYP3a4-sub 0.052
CL 2.832
T12 0.081
hERG 0.247
Ames 0.101
ROA 0.118
SkinSen 0.948
Carcinogencity 0.115
EI 0.974
Respiratory 0.915
NR-Aromatase 0.107
Antiviral No
Prediction 0.956833